68950731
  -OEChem-05082415512D

 44 47  0     0  0  0  0  0  0999 V2000
    4.6660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 36  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68950731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAACAAADAyBmAAwwIMAAgCIAqVSUACCAAAhIgAIiAEAbMgIJnrIlZGEcAhmxAHI2QeYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1-phenyl-3-(2-phenylacetyl)quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-(1-oxo-2-phenylethyl)-1-phenyl-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1-phenyl-3-(2-phenylacetyl)quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1-phenyl-3-(2-phenylacetyl)quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-1-phenyl-3-(2-phenylethanoyl)quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-1-phenyl-3-(2-phenylacetyl)carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H17NO3/c25-20(15-16-9-3-1-4-10-16)21-22(26)18-13-7-8-14-19(18)24(23(21)27)17-11-5-2-6-12-17/h1-14,26H,15H2

> <PUBCHEM_IUPAC_INCHIKEY>
BUWYQFQHDAEUSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
355.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C23H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(=O)C2=C(C3=CC=CC=C3N(C2=O)C4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(=O)C2=C(C3=CC=CC=C3N(C2=O)C4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
57.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
10  19  8
12  15  8
14  17  8
15  17  8
16  22  8
16  23  8
18  20  8
19  21  8
20  24  8
21  24  8
22  25  8
23  26  8
25  27  8
26  27  8
4  5  8
4  9  8
5  12  8
5  6  8
6  14  8
6  8  8
7  8  8
7  9  8

$$$$